Geometry & MOs

Info

ID:	423696
PubChem CID:	135120041
Reduced:	N2O5C18H22 (1)
Stoich.:	A2B5C18D22 (1)
Weight, g/mol:	304.144787
ΔH_f, kcal/mol:	-173.87
Dipole, Da:	3.84
IP(EA), eV:	-8.24(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(5-fluoro-4-methoxypyrimidin-2-yl)-4-pyrimidin-2-yl-1,4-diazepane

Drug info:

PubChemData

Smile

CC1=CC(=NC2=CC(=C(C=C12)OC)OC)N3CC[C@@H]([C@@H](C3)O)C(=O)O

DOS

IR

Vibrations